REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bsq_1_F DATA FIRST_RESID 2 DATA SEQUENCE ASVVIRNLSE ATHNAIKFRA RAAGRSTEAE IRLILDNIAK AQQTVRLGSM DATA SEQUENCE LASIGQEIGG VELED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 S N -0.536 115.167 115.700 0.004 0.000 2.608 3 S HA 0.819 5.289 4.470 0.000 0.000 0.291 3 S C -0.723 173.880 174.600 0.006 0.000 1.146 3 S CA -0.495 57.708 58.200 0.006 0.000 1.043 3 S CB 1.580 64.783 63.200 0.006 0.000 1.037 3 S HN 1.231 nan 8.310 nan 0.000 0.520 4 V N 2.549 122.468 119.914 0.008 0.000 2.817 4 V HA 0.376 4.497 4.120 0.000 0.000 0.303 4 V C -1.056 175.045 176.094 0.012 0.000 1.151 4 V CA -0.675 61.631 62.300 0.009 0.000 0.929 4 V CB 2.164 33.992 31.823 0.009 0.000 1.030 4 V HN 0.664 nan 8.190 nan 0.000 0.427 5 V N 5.705 125.626 119.914 0.012 0.000 2.398 5 V HA 0.538 4.658 4.120 0.000 0.000 0.286 5 V C -0.406 175.697 176.094 0.015 0.000 1.026 5 V CA -0.564 61.744 62.300 0.014 0.000 0.868 5 V CB 1.739 33.568 31.823 0.010 0.000 0.982 5 V HN 0.595 nan 8.190 nan 0.000 0.443 6 I N 5.436 126.018 120.570 0.022 0.000 2.354 6 I HA 0.543 4.714 4.170 0.000 0.000 0.286 6 I C 0.293 176.423 176.117 0.022 0.000 1.007 6 I CA -0.330 60.984 61.300 0.024 0.000 1.167 6 I CB 1.073 39.094 38.000 0.035 0.000 1.320 6 I HN 0.601 nan 8.210 nan 0.000 0.458 7 R N 3.715 124.223 120.500 0.014 0.000 2.782 7 R HA 0.447 4.788 4.340 0.000 0.000 0.258 7 R C 0.088 176.392 176.300 0.006 0.000 1.055 7 R CA -0.882 55.221 56.100 0.006 0.000 1.065 7 R CB 0.676 30.977 30.300 0.002 0.000 1.172 7 R HN 0.531 nan 8.270 nan 0.000 0.510 8 N N -0.133 118.566 118.700 -0.002 0.000 2.725 8 N HA -0.213 4.527 4.740 0.000 0.000 0.251 8 N C -1.380 174.134 175.510 0.008 0.000 1.031 8 N CA 0.147 53.197 53.050 -0.001 0.000 0.720 8 N CB -0.816 37.672 38.487 0.001 0.000 0.930 8 N HN 0.209 nan 8.380 nan 0.000 0.543 9 L N 0.664 121.894 121.223 0.012 0.000 2.281 9 L HA 0.361 4.701 4.340 0.000 0.000 0.285 9 L C 0.578 177.468 176.870 0.033 0.000 1.074 9 L CA -0.112 54.749 54.840 0.035 0.000 0.817 9 L CB 1.188 43.287 42.059 0.067 0.000 1.168 9 L HN 0.214 nan 8.230 nan 0.000 0.434 10 S N 3.370 119.091 115.700 0.036 0.000 2.571 10 S HA -0.068 4.402 4.470 0.000 0.000 0.298 10 S C 1.283 175.914 174.600 0.052 0.000 1.280 10 S CA 0.032 58.252 58.200 0.033 0.000 1.052 10 S CB 0.337 63.556 63.200 0.033 0.000 0.799 10 S HN 0.794 nan 8.310 nan 0.000 0.501 11 E N 3.746 123.965 120.200 0.032 0.000 2.051 11 E HA -0.135 4.216 4.350 0.000 0.000 0.192 11 E C 2.374 179.025 176.600 0.086 0.000 0.991 11 E CA 1.655 58.080 56.400 0.042 0.000 0.799 11 E CB -0.977 28.731 29.700 0.013 0.000 0.748 11 E HN 0.806 nan 8.360 nan 0.000 0.449 12 A N 0.462 123.315 122.820 0.055 0.000 1.858 12 A HA -0.210 4.110 4.320 0.000 0.000 0.216 12 A C 2.476 180.097 177.584 0.062 0.000 1.190 12 A CA 2.544 54.609 52.037 0.047 0.000 0.617 12 A CB -1.258 17.756 19.000 0.022 0.000 0.827 12 A HN 0.356 nan 8.150 nan 0.000 0.443 13 T N -1.564 113.028 114.554 0.063 0.000 2.721 13 T HA -0.282 4.069 4.350 0.000 0.000 0.268 13 T C 1.898 176.644 174.700 0.076 0.000 1.038 13 T CA 2.107 64.243 62.100 0.060 0.000 1.145 13 T CB -0.551 68.350 68.868 0.055 0.000 0.858 13 T HN 0.657 nan 8.240 nan 0.000 0.459 14 H N 0.603 119.686 119.070 0.021 0.000 2.363 14 H HA -0.001 4.556 4.556 0.000 0.000 0.301 14 H C 2.212 177.562 175.328 0.037 0.000 1.074 14 H CA 1.574 57.637 56.048 0.026 0.000 1.354 14 H CB -0.221 29.552 29.762 0.018 0.000 1.397 14 H HN 0.357 nan 8.280 nan 0.000 0.516 15 N N 1.023 119.801 118.700 0.130 0.000 2.069 15 N HA -0.140 4.600 4.740 0.000 0.000 0.191 15 N C 2.130 177.664 175.510 0.040 0.000 1.031 15 N CA 1.395 54.493 53.050 0.079 0.000 0.852 15 N CB -0.663 37.862 38.487 0.063 0.000 1.018 15 N HN 0.416 nan 8.380 nan 0.000 0.423 16 A N 1.815 124.659 122.820 0.040 0.000 1.883 16 A HA -0.131 4.190 4.320 0.000 0.000 0.217 16 A C 2.179 179.825 177.584 0.103 0.000 1.186 16 A CA 1.146 53.232 52.037 0.081 0.000 0.624 16 A CB -0.506 18.527 19.000 0.055 0.000 0.822 16 A HN 0.142 nan 8.150 nan 0.000 0.444 17 I N -0.177 120.393 120.570 0.001 0.000 2.252 17 I HA -0.202 3.969 4.170 0.000 0.000 0.245 17 I C 2.349 178.429 176.117 -0.062 0.000 1.102 17 I CA 1.867 63.142 61.300 -0.041 0.000 1.385 17 I CB -1.310 36.633 38.000 -0.096 0.000 1.064 17 I HN 0.427 nan 8.210 nan 0.000 0.414 18 K N 0.508 120.831 120.400 -0.128 0.000 2.074 18 K HA -0.259 4.061 4.320 0.000 0.000 0.209 18 K C 2.299 178.921 176.600 0.037 0.000 1.048 18 K CA 1.613 57.845 56.287 -0.092 0.000 0.926 18 K CB -0.328 32.106 32.500 -0.111 0.000 0.713 18 K HN 0.121 nan 8.250 nan 0.000 0.444 19 F N 1.979 121.889 119.950 -0.066 0.000 2.069 19 F HA -0.202 4.326 4.527 0.000 0.000 0.298 19 F C 2.109 177.889 175.800 -0.034 0.000 1.113 19 F CA 1.455 59.433 58.000 -0.037 0.000 1.214 19 F CB -0.199 38.784 39.000 -0.027 0.000 0.978 19 F HN -0.034 nan 8.300 nan 0.000 0.474 20 R N 0.881 121.293 120.500 -0.147 0.000 2.083 20 R HA -0.159 4.181 4.340 0.000 0.000 0.237 20 R C 2.425 178.590 176.300 -0.226 0.000 1.137 20 R CA 1.396 57.340 56.100 -0.261 0.000 0.951 20 R CB -1.724 28.524 30.300 -0.087 0.000 0.851 20 R HN 0.451 nan 8.270 nan 0.000 0.434 21 A N 1.970 124.710 122.820 -0.135 0.000 1.851 21 A HA -0.191 4.129 4.320 0.000 0.000 0.216 21 A C 2.276 179.792 177.584 -0.114 0.000 1.195 21 A CA 1.500 53.475 52.037 -0.103 0.000 0.622 21 A CB -0.359 18.599 19.000 -0.071 0.000 0.831 21 A HN 0.181 nan 8.150 nan 0.000 0.444 22 R N -0.414 120.021 120.500 -0.109 0.000 2.073 22 R HA -0.057 4.283 4.340 0.000 0.000 0.234 22 R C 2.290 178.503 176.300 -0.145 0.000 1.134 22 R CA 1.363 57.409 56.100 -0.089 0.000 0.952 22 R CB -1.355 28.925 30.300 -0.033 0.000 0.850 22 R HN 0.504 nan 8.270 nan 0.000 0.433 23 A N 0.933 123.582 122.820 -0.285 0.000 2.272 23 A HA 0.019 4.339 4.320 0.000 0.000 0.213 23 A C 1.724 179.172 177.584 -0.225 0.000 1.183 23 A CA 1.597 53.429 52.037 -0.342 0.000 0.719 23 A CB -0.251 18.291 19.000 -0.763 0.000 0.771 23 A HN 0.399 nan 8.150 nan 0.000 0.484 24 A N -2.507 120.209 122.820 -0.174 0.000 2.585 24 A HA 0.488 4.808 4.320 0.000 0.000 0.266 24 A C 1.431 178.966 177.584 -0.081 0.000 1.178 24 A CA 0.869 52.836 52.037 -0.118 0.000 0.966 24 A CB -0.437 18.495 19.000 -0.114 0.000 1.170 24 A HN 1.815 nan 8.150 nan 0.000 0.558 25 G N 0.315 109.068 108.800 -0.077 0.000 2.198 25 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 25 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 25 G C 0.076 174.950 174.900 -0.043 0.000 1.042 25 G CA 0.464 45.533 45.100 -0.051 0.000 0.791 25 G HN 0.646 nan 8.290 nan 0.000 0.502 26 R N -0.273 120.197 120.500 -0.050 0.000 2.854 26 R HA 0.661 5.001 4.340 0.000 0.000 0.271 26 R C 0.543 176.822 176.300 -0.035 0.000 0.996 26 R CA -0.147 55.929 56.100 -0.040 0.000 0.961 26 R CB 1.490 31.764 30.300 -0.044 0.000 1.182 26 R HN 0.458 nan 8.270 nan 0.000 0.479 27 S N -0.229 115.456 115.700 -0.024 0.000 2.580 27 S HA 0.047 4.517 4.470 0.000 0.000 0.274 27 S C 0.988 175.574 174.600 -0.023 0.000 1.329 27 S CA -0.572 57.618 58.200 -0.017 0.000 1.036 27 S CB 1.419 64.614 63.200 -0.008 0.000 0.919 27 S HN 0.552 nan 8.310 nan 0.000 0.515 28 T N 1.460 116.000 114.554 -0.023 0.000 2.665 28 T HA -0.192 4.158 4.350 0.000 0.000 0.268 28 T C 1.633 176.318 174.700 -0.025 0.000 1.035 28 T CA 1.949 64.025 62.100 -0.041 0.000 1.151 28 T CB -0.580 68.252 68.868 -0.060 0.000 0.862 28 T HN 0.883 nan 8.240 nan 0.000 0.438 29 E N 0.852 121.049 120.200 -0.006 0.000 2.070 29 E HA -0.193 4.157 4.350 0.000 0.000 0.197 29 E C 2.367 178.963 176.600 -0.007 0.000 1.004 29 E CA 1.222 57.623 56.400 0.001 0.000 0.805 29 E CB -0.267 29.438 29.700 0.009 0.000 0.744 29 E HN 0.496 nan 8.360 nan 0.000 0.451 30 A N 0.735 123.549 122.820 -0.011 0.000 1.933 30 A HA -0.233 4.087 4.320 0.000 0.000 0.218 30 A C 2.020 179.593 177.584 -0.019 0.000 1.175 30 A CA 1.787 53.815 52.037 -0.014 0.000 0.628 30 A CB -0.607 18.383 19.000 -0.016 0.000 0.814 30 A HN 0.360 nan 8.150 nan 0.000 0.444 31 E N 0.629 120.813 120.200 -0.027 0.000 2.023 31 E HA -0.187 4.163 4.350 0.000 0.000 0.196 31 E C 1.696 178.281 176.600 -0.025 0.000 1.003 31 E CA 1.878 58.258 56.400 -0.033 0.000 0.809 31 E CB -0.490 29.182 29.700 -0.047 0.000 0.755 31 E HN 0.615 nan 8.360 nan 0.000 0.449 32 I N 0.205 120.762 120.570 -0.021 0.000 2.208 32 I HA -0.290 3.880 4.170 0.000 0.000 0.245 32 I C 2.825 178.938 176.117 -0.007 0.000 1.097 32 I CA 1.443 62.736 61.300 -0.012 0.000 1.363 32 I CB -0.389 37.608 38.000 -0.005 0.000 1.051 32 I HN 0.144 nan 8.210 nan 0.000 0.413 33 R N 0.793 121.289 120.500 -0.007 0.000 2.105 33 R HA -0.224 4.116 4.340 0.000 0.000 0.239 33 R C 2.352 178.648 176.300 -0.007 0.000 1.135 33 R CA 1.612 57.709 56.100 -0.005 0.000 0.967 33 R CB -0.223 30.074 30.300 -0.005 0.000 0.861 33 R HN 0.253 nan 8.270 nan 0.000 0.442 34 L N 0.905 122.121 121.223 -0.011 0.000 2.027 34 L HA -0.088 4.253 4.340 0.000 0.000 0.206 34 L C 2.001 178.865 176.870 -0.011 0.000 1.074 34 L CA 1.543 56.375 54.840 -0.012 0.000 0.745 34 L CB -0.353 41.695 42.059 -0.018 0.000 0.898 34 L HN 0.185 nan 8.230 nan 0.000 0.433 35 I N -0.877 119.686 120.570 -0.011 0.000 2.069 35 I HA -0.360 3.810 4.170 0.000 0.000 0.237 35 I C 2.353 178.467 176.117 -0.005 0.000 1.053 35 I CA 1.366 62.661 61.300 -0.008 0.000 1.311 35 I CB -0.564 37.431 38.000 -0.008 0.000 1.030 35 I HN 0.263 nan 8.210 nan 0.000 0.398 36 L N 0.464 121.686 121.223 -0.003 0.000 2.129 36 L HA -0.275 4.065 4.340 0.000 0.000 0.212 36 L C 2.028 178.897 176.870 -0.002 0.000 1.087 36 L CA 1.837 56.676 54.840 -0.001 0.000 0.757 36 L CB -1.190 40.870 42.059 0.001 0.000 0.896 36 L HN 0.252 nan 8.230 nan 0.000 0.434 37 D N -0.929 119.469 120.400 -0.003 0.000 2.097 37 D HA -0.141 4.499 4.640 0.000 0.000 0.195 37 D C 2.014 178.312 176.300 -0.004 0.000 0.989 37 D CA 0.833 54.831 54.000 -0.004 0.000 0.827 37 D CB -0.120 40.677 40.800 -0.005 0.000 0.966 37 D HN 0.286 nan 8.370 nan 0.000 0.456 38 N N 0.353 119.050 118.700 -0.005 0.000 2.120 38 N HA -0.087 4.653 4.740 0.000 0.000 0.188 38 N C 2.089 177.597 175.510 -0.003 0.000 1.024 38 N CA 0.430 53.477 53.050 -0.005 0.000 0.852 38 N CB -0.105 38.378 38.487 -0.006 0.000 1.003 38 N HN 0.275 nan 8.380 nan 0.000 0.424 39 I N 1.357 121.926 120.570 -0.002 0.000 2.163 39 I HA -0.273 3.897 4.170 0.000 0.000 0.243 39 I C 2.381 178.498 176.117 -0.000 0.000 1.085 39 I CA 1.009 62.308 61.300 -0.001 0.000 1.347 39 I CB -0.301 37.700 38.000 0.000 0.000 1.044 39 I HN 0.065 nan 8.210 nan 0.000 0.408 40 A N 0.640 123.460 122.820 -0.001 0.000 1.883 40 A HA -0.319 4.001 4.320 0.000 0.000 0.217 40 A C 2.265 179.849 177.584 -0.001 0.000 1.186 40 A CA 2.292 54.328 52.037 -0.000 0.000 0.624 40 A CB -0.605 18.394 19.000 -0.001 0.000 0.822 40 A HN 0.288 nan 8.150 nan 0.000 0.444 41 K N -0.180 120.219 120.400 -0.002 0.000 2.059 41 K HA -0.153 4.167 4.320 0.000 0.000 0.212 41 K C 2.058 178.657 176.600 -0.002 0.000 1.050 41 K CA 1.831 58.117 56.287 -0.002 0.000 0.927 41 K CB -0.493 32.005 32.500 -0.003 0.000 0.714 41 K HN 0.407 nan 8.250 nan 0.000 0.447 42 A N 0.504 123.323 122.820 -0.001 0.000 1.845 42 A HA -0.225 4.095 4.320 0.000 0.000 0.215 42 A C 2.047 179.630 177.584 -0.000 0.000 1.195 42 A CA 1.819 53.856 52.037 -0.001 0.000 0.616 42 A CB -0.792 18.208 19.000 -0.001 0.000 0.832 42 A HN 0.503 nan 8.150 nan 0.000 0.443 43 Q N -0.481 119.319 119.800 -0.000 0.000 2.344 43 Q HA -0.214 4.127 4.340 0.000 0.000 0.212 43 Q C 1.178 177.178 176.000 0.000 0.000 0.991 43 Q CA 1.336 57.139 55.803 0.000 0.000 0.897 43 Q CB -0.158 28.580 28.738 0.001 0.000 0.915 43 Q HN 0.802 nan 8.270 nan 0.000 0.438 44 Q N 0.425 120.225 119.800 -0.000 0.000 2.241 44 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 44 Q C -1.134 174.866 176.000 -0.000 0.000 0.917 44 Q CA -0.051 55.752 55.803 -0.000 0.000 0.919 44 Q CB 1.413 30.151 28.738 -0.001 0.000 1.237 44 Q HN -0.166 nan 8.270 nan 0.000 0.434 45 T N 3.878 118.431 114.554 -0.000 0.000 2.874 45 T HA 0.286 4.636 4.350 0.000 0.000 0.321 45 T C -0.522 174.177 174.700 -0.001 0.000 1.075 45 T CA -0.379 61.721 62.100 -0.000 0.000 0.966 45 T CB 0.741 69.609 68.868 -0.000 0.000 1.001 45 T HN 0.441 nan 8.240 nan 0.000 0.476 46 V N 4.709 124.622 119.914 -0.001 0.000 2.715 46 V HA 0.230 4.351 4.120 0.000 0.000 0.299 46 V C 0.943 177.036 176.094 -0.001 0.000 1.054 46 V CA -0.196 62.104 62.300 -0.001 0.000 1.077 46 V CB 0.679 32.502 31.823 -0.001 0.000 0.972 46 V HN 0.689 nan 8.190 nan 0.000 0.484 47 R N 3.691 124.191 120.500 -0.001 0.000 3.070 47 R HA 0.175 4.515 4.340 0.000 0.000 0.252 47 R C 0.841 177.141 176.300 -0.001 0.000 1.370 47 R CA -0.551 55.549 56.100 -0.001 0.000 1.482 47 R CB 0.307 30.607 30.300 -0.001 0.000 1.220 47 R HN 0.601 nan 8.270 nan 0.000 0.622 48 L N 1.888 123.110 121.223 -0.001 0.000 2.034 48 L HA -0.215 4.125 4.340 0.000 0.000 0.217 48 L C 2.029 178.899 176.870 -0.001 0.000 1.077 48 L CA 2.415 57.254 54.840 -0.001 0.000 0.769 48 L CB -0.788 41.270 42.059 -0.001 0.000 0.890 48 L HN 0.621 nan 8.230 nan 0.000 0.435 49 G N -2.037 106.762 108.800 -0.001 0.000 2.511 49 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 49 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 49 G C 1.582 176.482 174.900 -0.001 0.000 1.218 49 G CA 0.971 46.070 45.100 -0.001 0.000 0.788 49 G HN 0.480 nan 8.290 nan 0.000 0.560 50 S N 0.136 115.836 115.700 -0.001 0.000 2.400 50 S HA -0.093 4.378 4.470 0.000 0.000 0.232 50 S C 2.344 176.944 174.600 -0.001 0.000 1.025 50 S CA 1.114 59.313 58.200 -0.001 0.000 0.993 50 S CB -0.238 62.962 63.200 -0.000 0.000 0.808 50 S HN 0.213 nan 8.310 nan 0.000 0.478 51 M N 1.210 120.810 119.600 -0.001 0.000 2.073 51 M HA -0.095 4.385 4.480 0.000 0.000 0.258 51 M C 1.944 178.243 176.300 -0.001 0.000 1.070 51 M CA 1.684 56.984 55.300 -0.001 0.000 1.103 51 M CB -1.244 31.355 32.600 -0.001 0.000 1.321 51 M HN 0.322 nan 8.290 nan 0.000 0.405 52 L N -0.714 120.509 121.223 -0.001 0.000 1.988 52 L HA -0.134 4.207 4.340 0.000 0.000 0.207 52 L C 2.549 179.418 176.870 -0.001 0.000 1.071 52 L CA 1.185 56.024 54.840 -0.001 0.000 0.744 52 L CB -1.176 40.882 42.059 -0.001 0.000 0.893 52 L HN 0.282 nan 8.230 nan 0.000 0.433 53 A N -0.879 121.940 122.820 -0.001 0.000 2.093 53 A HA -0.260 4.060 4.320 0.000 0.000 0.222 53 A C 2.500 180.084 177.584 -0.001 0.000 1.162 53 A CA 2.252 54.288 52.037 -0.001 0.000 0.655 53 A CB -0.601 18.399 19.000 -0.001 0.000 0.805 53 A HN 0.407 nan 8.150 nan 0.000 0.461 54 S N -0.746 114.954 115.700 -0.001 0.000 2.336 54 S HA 0.011 4.482 4.470 0.000 0.000 0.216 54 S C 1.793 176.393 174.600 -0.001 0.000 1.032 54 S CA 0.927 59.126 58.200 -0.001 0.000 0.973 54 S CB -0.370 62.830 63.200 -0.001 0.000 0.888 54 S HN 0.524 nan 8.310 nan 0.000 0.455 55 I N 1.446 122.015 120.570 -0.001 0.000 2.399 55 I HA -0.176 3.995 4.170 0.000 0.000 0.254 55 I C 2.308 178.424 176.117 -0.001 0.000 1.146 55 I CA 1.171 62.471 61.300 -0.001 0.000 1.412 55 I CB -0.527 37.473 38.000 -0.001 0.000 1.076 55 I HN 0.414 nan 8.210 nan 0.000 0.432 56 G N -0.509 108.290 108.800 -0.001 0.000 2.411 56 G HA2 -0.138 3.822 3.960 0.000 0.000 0.213 56 G HA3 -0.138 3.822 3.960 0.000 0.000 0.213 56 G C 1.542 176.441 174.900 -0.001 0.000 1.166 56 G CA 0.005 45.105 45.100 -0.001 0.000 0.802 56 G HN 0.241 nan 8.290 nan 0.000 0.533 57 Q N 0.299 120.099 119.800 -0.001 0.000 2.224 57 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 57 Q C 2.234 178.234 176.000 -0.001 0.000 0.970 57 Q CA 1.177 56.980 55.803 -0.001 0.000 0.865 57 Q CB -0.081 28.656 28.738 -0.000 0.000 0.922 57 Q HN 0.792 nan 8.270 nan 0.000 0.445 58 E N 1.135 121.335 120.200 -0.001 0.000 2.107 58 E HA -0.129 4.222 4.350 0.000 0.000 0.191 58 E C 1.547 178.146 176.600 -0.001 0.000 0.982 58 E CA 0.718 57.117 56.400 -0.001 0.000 0.809 58 E CB -0.000 29.700 29.700 -0.001 0.000 0.756 58 E HN 0.454 nan 8.360 nan 0.000 0.459 59 I N -2.844 117.726 120.570 -0.001 0.000 3.874 59 I HA 0.469 4.639 4.170 0.000 0.000 0.331 59 I C 0.879 176.996 176.117 -0.001 0.000 1.489 59 I CA 0.320 61.619 61.300 -0.001 0.000 1.187 59 I CB 0.168 38.168 38.000 -0.001 0.000 1.150 59 I HN 0.214 nan 8.210 nan 0.000 0.412 60 G N 1.245 110.045 108.800 -0.001 0.000 2.166 60 G HA2 -0.151 3.810 3.960 0.000 0.000 0.260 60 G HA3 -0.151 3.810 3.960 0.000 0.000 0.260 60 G C 0.788 175.688 174.900 -0.001 0.000 0.986 60 G CA 0.276 45.376 45.100 -0.001 0.000 0.683 60 G HN 1.704 nan 8.290 nan 0.000 0.527 61 G N -2.730 106.069 108.800 -0.001 0.000 2.757 61 G HA2 0.402 4.362 3.960 0.000 0.000 0.686 61 G HA3 0.402 4.362 3.960 0.000 0.000 0.686 61 G C 0.314 175.213 174.900 -0.001 0.000 1.452 61 G CA 0.636 45.735 45.100 -0.001 0.000 0.922 61 G HN 2.306 nan 8.290 nan 0.000 0.588 62 V N -2.487 117.426 119.914 -0.001 0.000 3.112 62 V HA 1.020 5.140 4.120 0.000 0.000 0.310 62 V C -0.528 175.565 176.094 -0.001 0.000 1.364 62 V CA 0.020 62.319 62.300 -0.001 0.000 1.058 62 V CB 2.106 33.929 31.823 -0.001 0.000 1.079 62 V HN 1.927 nan 8.190 nan 0.000 0.463 63 E N 0.427 120.627 120.200 -0.001 0.000 2.642 63 E HA 0.502 4.853 4.350 0.000 0.000 0.284 63 E C -0.934 175.665 176.600 -0.001 0.000 1.039 63 E CA -0.381 56.018 56.400 -0.001 0.000 0.777 63 E CB 0.738 30.437 29.700 -0.001 0.000 1.473 63 E HN 0.676 nan 8.360 nan 0.000 0.388 64 L N 2.886 124.108 121.223 -0.001 0.000 2.718 64 L HA 0.328 4.668 4.340 0.000 0.000 0.242 64 L C 0.288 177.158 176.870 -0.001 0.000 1.203 64 L CA 0.089 54.928 54.840 -0.001 0.000 1.011 64 L CB -1.235 40.823 42.059 -0.001 0.000 1.250 64 L HN 0.655 nan 8.230 nan 0.000 0.437 65 E N 0.351 120.551 120.200 -0.001 0.000 2.302 65 E HA -0.076 4.274 4.350 0.000 0.000 0.186 65 E C -0.119 176.481 176.600 -0.001 0.000 1.444 65 E CA 1.057 57.457 56.400 -0.001 0.000 0.671 65 E CB -1.230 28.470 29.700 -0.001 0.000 1.122 65 E HN 0.711 nan 8.360 nan 0.000 0.366 66 D N 0.000 120.399 120.400 -0.001 0.000 0.000 66 D HA 0.000 4.640 4.640 0.000 0.000 0.000 66 D CA 0.000 nan 54.000 nan 0.000 0.000 66 D CB 0.000 nan 40.800 nan 0.000 0.000 66 D HN 0.000 nan 8.370 nan 0.000 0.000